Predicting STM images of molecular adsorbates

Extended Hückel theory forms the basis of a simple computational method for predicting scanning tunneling microscopy images for molecules adsorbed onto metal surfaces. Development of the technique is described, including adsorbate geometry selection, calculation of electronic structure images, and comparison of the modeled images with both experiment and isolated molecule calculations. This technique is shown to reproduce such experimentally observed image features as detailed internal structure and resolution and bias effects. Systems considered include naphthalene, azulene, and a range of methylazulenes on Pt(111), benzene and CO on Rh(111), graphite, and fluorobenzene on Pt(111). © 1995.